Atomistic simulation on the structure and thermodynamic properties of the UCU5Al7 derivatives

摘要：

In order to study the effect of transition element M substitution on the structural properties of UCu3M2Al7 and UCu4MAl7 (M=Cr, Mn and Fe) compounds, the structural properties are investigated using the pair potentials based on the lattice inversion technique. The calculated lattice constants are found to be in good agreement with the experimental values. The properties related to lattice vibration, such as the phonon density of states, specific heat and vibrational entropy, are also evaluated. This is an attempt to predict the structural and thermodynamic properties for actinide materials with a complex structure.

作者: Ping Qian Hui-Jun Tian Jiang Shen Nan-Xian Chen

作者单位: Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, Peoples School of Physics, Beijing University of Chemical Technology, Beijing 100029, Peoples Republic of C Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, Peoples Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, Peoples

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 663-671

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）